기본 정보
- CAS
149289-30-5- 표준 SMILES
CNCC(c1ccc(OC)cc1)C1(O)CCCCC1- InChIKey
MKAFOJAJJMUXLW-UHFFFAOYSA-N- 분자식
- C16H25NO2
- 평균 분자량
- 263.37 g/mol
- 단동위원소 질량
- 263.18852904
개요
N-desmethylvenlafaxine is a monomethoxybenzene that is the N-desmethyl derivative of venlafaxine. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of cyclohexanols, a monomethoxybenzene and a secondary amino compound.
이름 및 식별자
- 우선 이름
- N-Desmethylvenlafaxine
- IUPAC
- 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
- 현지명
- D,LN-데스메틸벤라팍신
- 영어명
- D,L N-Desmethylvenlafaxine
- 분자식
- C16H25NO2
- 분자량
- 263.38
이름 및 동의어
149289-30-5N-DESMETHYLVENLAFAXINENorvenlafaxineN-desmethyl venlafaxine1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol19V5EX4E8BCHEBI:83525DTXSID208810501-(1-(4-methoxyphenyl)-2-(methylamino)ethyl)cyclohexan-1-olRefChem:163253DTXCID10939291D,L N-Desmethyl Venlafaxine
이름 더 보기
D,LN-데스메틸벤라팍신Varenicline Impurity 39Venlafaxine N-desmethylVenlafaxine RELATED COMPOUND A (OR) Impurity D1-[(4-Methoxyphenyl)-2-(methylamino)ethyl]cyclohexanol
rac N-Desmethyl Venlafaxine1-[1-(4-METHOXYPHENYL)-2-(METHYLAMINO)ETHYL]CYCLOHEXANOL1-(1-(4-Methoxyphenyl)-2-(methylamino)ethyl)cyclohexanolMFCD04039502D,L N-DESMETHYLVENLAFAXINECyclohexanol, 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]-CHEMBL1628258UNII-19V5EX4E8B
데이터베이스 식별자
- CAS
149289-30-5- PubChem CID
- 3501942
- DTXSID
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 41.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 255
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Metabolite of Venlafaxine
Pharmaceutical -> transformation product
Human DrugsAntidepressants -> Serotonin-noradrenaline reuptake inhibitor (SNRI) metabolite
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section166.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Antidepressants]
물리화학적 성질
- 녹는점
- 61 · 61-63°C
- 끓는 점
- 396.2 · 396.2±22.0 °C(Predicted)
- 밀도
- 1.067 · 1.067±0.06 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.83 · 14.83±0.20(Predicted)
- 색상
- 미색부터 베이지까지
화학적 성질
화학 및 산업
약리 정보
ATC CodeN06AX16
Tissue LocationsKidney
Cellular LocationsExtracellular
Metabolite PathwaysVenlafaxine Metabolism Pathway
용도 및 제조
Use ClassificationPharmaceuticals -> Nervous System -> Psychoanaleptics -> Antidepressants -> Other antidepressants -> Transformation products
응용 분야
용도D,L N-Desmethylvenlafaxine is a metabolite of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant
상·하류 제품 정보
상류 원료
관련 반응
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